3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol

C68H138O4S3 — CID 57307521

IUPAC3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCSCCCOCC(CO)(COCCCSCCCCCCCCCCCCCCCCCC)COCCCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H138O4S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58-73-61-52-55-70-65-68(64-69,66-71-56-53-62-74-59-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-72-57-54-63-75-60-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h69H,4-67H2,1-3H3
InChIKeySRSXJELPWLJLLB-UHFFFAOYSA-N
MW1116.05 g/mol
LogP23.17
Rot. Bonds70

About 3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol

3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol (PubChem CID 57307521) has the molecular formula C68H138O4S3 and a molecular weight of 1116.05 g/mol. Its IUPAC name is 3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol.

Molecular Properties

Compound Name3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol
PubChem CID57307521
Molecular FormulaC68H138O4S3
Molecular Weight1116.05 g/mol
Exact Mass1114.98
IUPAC Name3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCSCCCOCC(CO)(COCCCSCCCCCCCCCCCCCCCCCC)COCCCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H138O4S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58-73-61-52-55-70-65-68(64-69,66-71-56-53-62-74-59-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-72-57-54-63-75-60-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h69H,4-67H2,1-3H3
InChIKeySRSXJELPWLJLLB-UHFFFAOYSA-N
XLogP23.17
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds70
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.05
LogP ≤ 523.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane
CID 57178189
1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane
CID 57275157
2-[7-[2-[3-[3-[2,2-bis(3-sulfanylpropoxymethyl)butoxy]propylsulfanyl]propoxymethyl]-2-(hydroxymethyl)-3-(3-sulfanylpropoxy)propoxy]heptoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol;2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol;2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol;methane
CID 161213469
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
2-[[2-[[2-[[2-(dodecoxymethyl)-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propan-1-ol
CID 170388026
1-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-(3-pentylsulfanylpropoxy)ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]-6-[3-(2-propoxyethoxy)propylsulfanyl]hexane
CID 157087249
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
2-(3-butoxypropylsulfanyl)ethanol
CID 57261979
2-[2-(2-dodecylsulfanylethoxy)ethoxy]ethanol
CID 100932601

Frequently Asked Questions

What is the IUPAC name of 3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol?
The IUPAC name of 3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol (CID 57307521) is 3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol.
What is the SMILES notation for 3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol?
The canonical SMILES for 3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol is CCCCCCCCCCCCCCCCCCSCCCOCC(CO)(COCCCSCCCCCCCCCCCCCCCCCC)COCCCSCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol?
The InChIKey is SRSXJELPWLJLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H138O4S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58-73-61-52-55-70-65-68(64-69,66-71-56-53-62-74-59-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-72-57-54-63-75-60-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h69H,4-67H2,1-3H3.
What are the key properties of 3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol?
3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol has a molecular weight of 1116.05 g/mol, XLogP of 23.17, 70 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol is sourced from PubChem (CID 57307521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).